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Title: Materials Data on PrZr3F15 by Materials Project

Abstract

PrZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.38–2.46 Å. Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom.

Publication Date:
Other Number(s):
mp-28781
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PrZr3F15; F-Pr-Zr
OSTI Identifier:
1202838
DOI:
10.17188/1202838

Citation Formats

The Materials Project. Materials Data on PrZr3F15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202838.
The Materials Project. Materials Data on PrZr3F15 by Materials Project. United States. doi:10.17188/1202838.
The Materials Project. 2020. "Materials Data on PrZr3F15 by Materials Project". United States. doi:10.17188/1202838. https://www.osti.gov/servlets/purl/1202838. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202838,
title = {Materials Data on PrZr3F15 by Materials Project},
author = {The Materials Project},
abstractNote = {PrZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.38–2.46 Å. Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom.},
doi = {10.17188/1202838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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